MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02107950

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(C(OCC)=O)c1ccccc1)c1ccccc1-n1cccc1

InChI:

InChI=1/C20H19NO3/c1-2-23-20(22)19(16-10-4-3-5-11-16)24-18-13-7-6-12-17(18)21-14-8-9-15-21/h3-15,19H,2H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.153 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.09963	SlogP: 4.256	Reactive groups: 0

Topological Properties
Globularity: 0.225019	Sterimol/B1: 3.2305	Sterimol/B2: 3.63422	Sterimol/B3: 6.08601
Sterimol/B4: 7.48816	Sterimol/L: 13.678

Surface and Volume Properties
Accessible surface: 593.446	Positive charged surface: 351.456	Negative charged surface: 241.989	Volume: 320.625
Hydrophobic surface: 520.418	Hydrophilic surface: 73.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.